7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)

C106H119F15N36O19S6 — CID 161022082

IUPAC7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SCCNC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3nnc(C)s3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2S.C20H24N8OS.C20H21N7O3S.C18H25N7O2S.C17H20N8OS2.5C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-8-6-15(29-3)7-9-16;1-5-6-9-28-15-16(24-19(28)27-10-7-21-8-11-27)25-20(26(4)17(15)29)30-18-22-13(2)12-14(3)23-18;1-3-4-11-26-16-17(22-19(26)25-12-9-21-10-13-25)23-20(24(2)18(16)28)31-15-7-5-14(6-8-15)27(29)30;1-4-5-9-25-14-15(21-17(25)24-10-6-19-7-11-24)22-18(23(3)16(14)27)28-12-8-20-13(2)26;1-4-5-8-25-12-13(19-15(25)24-9-6-18-7-10-24)20-16(23(3)14(12)26)28-17-22-21-11(2)27-17;5*3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;12,21H,7-11H2,1-4H3;5-8,21H,9-13H2,1-2H3;19H,6-12H2,1-3H3,(H,20,26);18H,6-10H2,1-3H3;5*(H,6,7)
InChIKeyOWDRKUHEUGCPRP-UHFFFAOYSA-N
MW2678.72 g/mol
LogP8.30
Rot. Bonds24

About 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)

7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 161022082) has the molecular formula C106H119F15N36O19S6 and a molecular weight of 2678.72 g/mol. Its IUPAC name is 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID161022082
Molecular FormulaC106H119F15N36O19S6
Molecular Weight2678.72 g/mol
Exact Mass2676.75
IUPAC Name7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SCCNC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3nnc(C)s3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N6O2S.C20H24N8OS.C20H21N7O3S.C18H25N7O2S.C17H20N8OS2.5C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-8-6-15(29-3)7-9-16;1-5-6-9-28-15-16(24-19(28)27-10-7-21-8-11-27)25-20(26(4)17(15)29)30-18-22-13(2)12-14(3)23-18;1-3-4-11-26-16-17(22-19(26)25-12-9-21-10-13-25)23-20(24(2)18(16)28)31-15-7-5-14(6-8-15)27(29)30;1-4-5-9-25-14-15(21-17(25)24-10-6-19-7-11-24)22-18(23(3)16(14)27)28-12-8-20-13(2)26;1-4-5-8-25-12-13(19-15(25)24-9-6-18-7-10-24)20-16(23(3)14(12)26)28-17-22-21-11(2)27-17;5*3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;12,21H,7-11H2,1-4H3;5-8,21H,9-13H2,1-2H3;19H,6-12H2,1-3H3,(H,20,26);18H,6-10H2,1-3H3;5*(H,6,7)
InChIKeyOWDRKUHEUGCPRP-UHFFFAOYSA-N
XLogP8.30
TPSA659.43 Ų
H-Bond Donors11
H-Bond Acceptors54
Rotatable Bonds24
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002678.72
LogP ≤ 58.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) (CID 161022082) is 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(SCCNC(C)=O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccc(OC)cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3ccc([N+](=O)[O-])cc3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3nc(C)cc(C)n3)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(Sc3nnc(C)s3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is OWDRKUHEUGCPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S.C20H24N8OS.C20H21N7O3S.C18H25N7O2S.C17H20N8OS2.5C2HF3O2/c1-4-5-12-27-17-18(23-20(27)26-13-10-22-11-14-26)24-21(25(2)19(17)28)30-16-8-6-15(29-3)7-9-16;1-5-6-9-28-15-16(24-19(28)27-10-7-21-8-11-27)25-20(26(4)17(15)29)30-18-22-13(2)12-14(3)23-18;1-3-4-11-26-16-17(22-19(26)25-12-9-21-10-13-25)23-20(24(2)18(16)28)31-15-7-5-14(6-8-15)27(29)30;1-4-5-9-25-14-15(21-17(25)24-10-6-19-7-11-24)22-18(23(3)16(14)27)28-12-8-20-13(2)26;1-4-5-8-25-12-13(19-15(25)24-9-6-18-7-10-24)20-16(23(3)14(12)26)28-17-22-21-11(2)27-17;5*3-2(4,5)1(6)7/h6-9,22H,10-14H2,1-3H3;12,21H,7-11H2,1-4H3;5-8,21H,9-13H2,1-2H3;19H,6-12H2,1-3H3,(H,20,26);18H,6-10H2,1-3H3;5*(H,6,7).
What are the key properties of 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid)?
7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2678.72 g/mol, XLogP of 8.30, 24 rotatable bonds, 11 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(4-methoxyphenyl)sulfanyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one;N-[2-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylethyl]acetamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161022082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).